2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C24H25N5OS — CID 53173042

IUPAC2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCn1cc(-c2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)c2cccnc21
InChIInChI=1S/C24H25N5OS/c1-2-27-16-21(20-9-6-10-25-23(20)27)24-26-18(17-31-24)15-22(30)29-13-11-28(12-14-29)19-7-4-3-5-8-19/h3-10,16-17H,2,11-15H2,1H3
InChIKeyUWWIFIKMMKBSDU-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.07
Rot. Bonds5

About 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 53173042) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID53173042
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCn1cc(-c2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)c2cccnc21
InChIInChI=1S/C24H25N5OS/c1-2-27-16-21(20-9-6-10-25-23(20)27)24-26-18(17-31-24)15-22(30)29-13-11-28(12-14-29)19-7-4-3-5-8-19/h3-10,16-17H,2,11-15H2,1H3
InChIKeyUWWIFIKMMKBSDU-UHFFFAOYSA-N
XLogP4.07
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 53173042) is 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is CCn1cc(-c2nc(CC(=O)N3CCN(c4ccccc4)CC3)cs2)c2cccnc21.
What is the InChIKey of 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is UWWIFIKMMKBSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-2-27-16-21(20-9-6-10-25-23(20)27)24-26-18(17-31-24)15-22(30)29-13-11-28(12-14-29)19-7-4-3-5-8-19/h3-10,16-17H,2,11-15H2,1H3.
What are the key properties of 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 431.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 53173042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).